分子坐标操作， 产生分子图，产生描述符，制作动力学的top文件

vcube - batch render cubes using vmd; MCubeGen - batch generate cubes using Multiwfn; MFigComp - compose multiple figs into one; tmwfn - read infor from multiple Gaussian logs and output table

Monitor Gaussian TS state search progress, and other calculation task (opt, relax scan, IRC...) Run in bash

command line interface to basis set exchange

plot 2D band structrue base on VASP calculations

A batch of computational chemistry scripts efficiently completes tasks.